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Identification
NamePentane
Accession NumberDB03119  (EXPT02046)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 72.1488
Monoisotopic: 72.093900384
Chemical FormulaC5H12
InChI KeyOFBQJSOFQDEBGM-UHFFFAOYSA-N
InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
IUPAC Name
pentane
SMILES
CCCCC
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9929
Blood Brain Barrier+0.9839
Caco-2 permeable+0.8445
P-glycoprotein substrateNon-substrate0.7314
P-glycoprotein inhibitor INon-inhibitor0.9349
P-glycoprotein inhibitor IINon-inhibitor0.8991
Renal organic cation transporterNon-inhibitor0.8965
CYP450 2C9 substrateNon-substrate0.8249
CYP450 2D6 substrateNon-substrate0.7723
CYP450 3A4 substrateNon-substrate0.7335
CYP450 1A2 substrateNon-inhibitor0.7466
CYP450 2C9 substrateNon-inhibitor0.9524
CYP450 2D6 substrateNon-inhibitor0.943
CYP450 2C19 substrateNon-inhibitor0.9464
CYP450 3A4 substrateNon-inhibitor0.9889
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.849
Ames testNon AMES toxic0.9747
CarcinogenicityCarcinogens 0.6946
BiodegradationReady biodegradable0.8016
Rat acute toxicity1.3532 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9228
hERG inhibition (predictor II)Non-inhibitor0.9344
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.21 mg/mLALOGPS
logP3.41ALOGPS
logP2.69ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.81 m3·mol-1ChemAxon
Polarizability10.27 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
References
Synthesis Reference

Franz J. Broecker, Karl G. Baur, Rolf Platz, Joachim Stabenow, “Preparation of 2-methyl-pentane-2,4-diol.” U.S. Patent US4298766, issued March, 1970.

US4298766
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20